A1BBJ
Summary
| Name: | (1r,4r)-4-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| Formula: | C14 H20 N4 O |
| Formal charge: | 0 |
| Formula weight: | 260.335 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1r,4r)-4-methyl-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 4-methyl-1-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)methyl]cyclohexan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C14H20N4O/c1-10-2-5-14(19,6-3-10)8-16-13-11-4-7-15-12(11)17-9-18-13/h4,7,9-10,19H,2-3,5-6,8H2,1H3,(H2,15,16,17,18)/t10-,14- |
| InChIKey | InChI | 1.06 | JKHHPUMKDNSMRX-YPFXGUDJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CC[C@](O)(CC1)CNc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | C[CH]1CC[C](O)(CC1)CNc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1CCC(CC1)(CNc2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1CCC(CC1)(CNc2c3cc[nH]c3ncn2)O |
